# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 00:20:11 2022
#   Inital geometry file: a 71 line input string
#   Ligand name: 2-[(4-aminophenyl)(ethyl)amino]ethan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CCO)c1ccc(N)cc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 LMW  LMW  "2-[(4-aminophenyl)(ethyl)amino]ethan-1-ol"
  ligand  29  13  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LMW
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 LMW  N1   N  NT    0  -0.506  48.0217  27.4659  111.5973
 LMW  C4   C  CH2   0  -0.146  46.2601  29.0771  110.8955
 LMW  C5   C  CR6   0   0.375  48.1056  27.3171  112.9678
 LMW  C6   C  CR16  0  -0.350  48.4783  26.1000  113.5626
 LMW  C7   C  CR16  0  -0.304  48.5570  25.9507  114.9388
 LMW  C8   C  CR6   0   0.244  48.2739  27.0018  115.8098
 LMW  C10  C  CR16  0  -0.350  47.8135  28.3678  113.8533
 LMW  C1   C  CH3   0  -0.659  49.8437  26.1870  110.4778
 LMW  C2   C  CH2   0  -0.329  48.3483  26.3735  110.7073
 LMW  C3   C  CH2   0  -0.358  47.7401  28.7501  111.0036
 LMW  O1   O  OH1   0  -0.664  45.6507  28.1453  110.0313
 LMW  N2   N  NH2   0  -0.864  48.4189  26.8671  117.1923
 LMW  C9   C  CR16  0  -0.304  47.8995  28.2122  115.2287
 LMW  H1   H  HCH2  0   0.193  46.1635  30.1057  110.5216
 LMW  H2   H  HCH2  0   0.197  45.8011  29.0569  111.8916
 LMW  H3   H  HCR6  0   0.253  48.7226  25.2389  112.9559
 LMW  H4   H  HCR6  0   0.245  48.8526  24.9870  115.3389
 LMW  H5   H  HCR6  0   0.250  47.5023  29.3354  113.4850
 LMW  H6   H  HCH3  0   0.224  50.0257  25.3496  109.8028
 LMW  H7   H  HCH3  0   0.224  50.2798  27.0800  110.0274
 LMW  H8   H  HCH3  0   0.225  50.3755  25.9880  111.4083
 LMW  H9   H  HCH2  0   0.250  47.8588  26.5646  109.7530
 LMW  H10  H  HCH2  0   0.232  47.9035  25.4459  111.0767
 LMW  H11  H  HCH2  0   0.255  48.1790  28.7712  110.0031
 LMW  H12  H  HCH2  0   0.239  48.2360  29.5544  111.5545
 LMW  H13  H  HOH1  0   0.452  44.7014  28.2951  110.0467
 LMW  H14  H  HNH2  0   0.365  47.8370  27.4981  117.7226
 LMW  H15  H  HNH2  0   0.365  48.2827  25.9239  117.5238
 LMW  H16  H  HCR6  0   0.245  47.6619  29.0602  115.8617

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 LMW  O1   C4   single    1.409  0.020  1.409
 LMW  C1   C2   single    1.524  0.020  1.524
 LMW  C2   N1   single    1.446  0.020  1.446
 LMW  C4   C3   single    1.520  0.020  1.520
 LMW  C3   N1   single    1.443  0.020  1.443
 LMW  N1   C5   single    1.381  0.020  1.381
 LMW  C5   C6   aromatic  1.405  0.020  1.405
 LMW  C5   C10  aromatic  1.405  0.020  1.405
 LMW  C6   C7   aromatic  1.386  0.020  1.386
 LMW  C10  C9   aromatic  1.387  0.020  1.387
 LMW  C7   C8   aromatic  1.394  0.020  1.394
 LMW  C9   C8   aromatic  1.394  0.020  1.394
 LMW  C8   N2   single    1.397  0.020  1.397
 LMW  C4   H1   single    0.970  0.020  1.090
 LMW  C4   H2   single    0.970  0.020  1.090
 LMW  C6   H3   single    0.930  0.020  1.080
 LMW  C7   H4   single    0.930  0.020  1.080
 LMW  C10  H5   single    0.930  0.020  1.080
 LMW  C1   H6   single    0.970  0.020  1.090
 LMW  C1   H7   single    0.970  0.020  1.090
 LMW  C1   H8   single    0.970  0.020  1.090
 LMW  C2   H9   single    0.970  0.020  1.090
 LMW  C2   H10  single    0.970  0.020  1.090
 LMW  C3   H11  single    0.970  0.020  1.090
 LMW  C3   H12  single    0.970  0.020  1.090
 LMW  O1   H13  single    0.850  0.020  0.980
 LMW  N2   H14  single    0.890  0.020  1.040
 LMW  N2   H15  single    0.890  0.020  1.040
 LMW  C9   H16  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 LMW  C3   N1   C2   117.59  3.000
 LMW  C3   N1   C5   121.07  3.000
 LMW  C2   N1   C5   121.04  3.000
 LMW  H2   C4   H1   106.82  3.000
 LMW  H2   C4   O1   111.33  3.000
 LMW  H1   C4   O1   111.86  3.000
 LMW  H2   C4   C3   109.81  3.000
 LMW  H1   C4   C3   108.13  3.000
 LMW  O1   C4   C3   108.82  3.000
 LMW  C10  C5   C6   115.86  3.000
 LMW  C10  C5   N1   122.16  3.000
 LMW  C6   C5   N1   121.97  3.000
 LMW  H3   C6   C7   117.28  3.000
 LMW  H3   C6   C5   120.81  3.000
 LMW  C7   C6   C5   121.91  3.000
 LMW  H4   C7   C8   119.66  3.000
 LMW  H4   C7   C6   118.51  3.000
 LMW  C8   C7   C6   121.83  3.000
 LMW  C9   C8   N2   121.63  3.000
 LMW  N2   C8   C7   121.64  3.000
 LMW  C9   C8   C7   116.67  3.000
 LMW  H5   C10  C9   117.14  3.000
 LMW  H5   C10  C5   120.97  3.000
 LMW  C9   C10  C5   121.89  3.000
 LMW  H8   C1   H7   107.86  3.000
 LMW  H8   C1   H6   107.86  3.000
 LMW  H7   C1   H6   107.83  3.000
 LMW  H8   C1   C2   111.87  3.000
 LMW  H7   C1   C2   110.74  3.000
 LMW  H6   C1   C2   110.54  3.000
 LMW  H10  C2   H9   105.19  3.000
 LMW  H10  C2   C1   110.26  3.000
 LMW  H9   C2   C1   109.29  3.000
 LMW  H10  C2   N1   109.94  3.000
 LMW  H9   C2   N1   107.77  3.000
 LMW  C1   C2   N1   113.99  3.000
 LMW  H12  C3   H11  105.36  3.000
 LMW  H12  C3   C4   108.62  3.000
 LMW  H11  C3   C4   108.78  3.000
 LMW  H12  C3   N1   111.03  3.000
 LMW  H11  C3   N1   108.39  3.000
 LMW  C4   C3   N1   114.27  3.000
 LMW  H13  O1   C4   108.31  3.000
 LMW  H15  N2   H14  109.53  3.000
 LMW  H15  N2   C8   113.67  3.000
 LMW  H14  N2   C8   113.58  3.000
 LMW  H16  C9   C10  118.52  3.000
 LMW  H16  C9   C8   119.64  3.000
 LMW  C10  C9   C8   121.84  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 LMW  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 LMW  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 LMW  CONST_03  C9   C10  C5   C6      0.00   0.0  0
 LMW  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 LMW  CONST_05  C10  C5   C6   C7      0.00   0.0  0
 LMW  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 LMW  CONST_07  C7   C6   C5   N1    180.00   0.0  0
 LMW  CONST_08  C9   C10  C5   N1    180.00   0.0  0
 LMW  CONST_09  N2   C8   C7   C6    180.00   0.0  0
 LMW  CONST_10  N2   C8   C9   C10   180.00   0.0  0
 LMW  CONST_11  H4   C7   C6   C5    180.00   0.0  0
 LMW  CONST_12  H16  C9   C10  C5    180.00   0.0  0
 LMW  CONST_13  H5   C10  C5   C6    180.00   0.0  0
 LMW  CONST_14  H16  C9   C8   C7    180.00   0.0  0
 LMW  CONST_15  H3   C6   C7   C8    180.00   0.0  0
 LMW  CONST_16  H5   C10  C9   C8    180.00   0.0  0
 LMW  CONST_17  H3   C6   C5   C10   180.00   0.0  0
 LMW  CONST_18  H4   C7   C8   C9    180.00   0.0  0
 LMW  CONST_19  C2   N1   C5   C6      0.00   0.0  0
 LMW  CONST_20  C3   N1   C5   C6    180.00   0.0  0
 LMW  CONST_21  C2   N1   C5   C10   180.00   0.0  0
 LMW  CONST_22  C3   N1   C5   C10     0.00   0.0  0
 LMW  Var_01    C5   N1   C3   C4    -85.65  30.0  3
 LMW  Var_02    C1   C2   N1   C5    -80.23  30.0  2
 LMW  Var_03    H9   C2   N1   C5    158.29  30.0  2
 LMW  Var_04    H10  C2   N1   C5     44.15  30.0  2
 LMW  Var_05    H11  C3   N1   C5    152.88  30.0  2
 LMW  Var_06    H12  C3   N1   C5     37.61  30.0  2
 LMW  Var_07    O1   C4   C3   N1    -63.55  30.0  1
 LMW  Var_08    C2   N1   C3   C4    100.57  30.0  3
 LMW  Var_09    C3   N1   C2   C1     93.56  30.0  3
 LMW  Var_10    H6   C1   C2   N1    179.84  30.0  3
 LMW  Var_11    H7   C1   C2   N1    -60.73  30.0  3
 LMW  Var_12    H8   C1   C2   N1     59.63  30.0  3
 LMW  Var_13    H1   C4   C3   N1    174.75  30.0  1
 LMW  Var_14    H2   C4   C3   N1     58.53  30.0  1
 LMW  Var_15    H11  C3   N1   C2    -20.90  30.0  2
 LMW  Var_16    H12  C3   N1   C2   -136.17  30.0  2
 LMW  Var_17    H9   C2   N1   C3    -27.93  30.0  2
 LMW  Var_18    H10  C2   N1   C3   -142.07  30.0  2
 LMW  Var_19    H11  C3   C4   O1     57.70  30.0  3
 LMW  Var_20    H12  C3   C4   O1    171.89  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 LMW  plan-1  N1   0.020
 LMW  plan-1  C5   0.020
 LMW  plan-1  C6   0.020
 LMW  plan-1  C7   0.020
 LMW  plan-1  C8   0.020
 LMW  plan-1  C10  0.020
 LMW  plan-1  N2   0.020
 LMW  plan-1  C9   0.020
 LMW  plan-1  H3   0.020
 LMW  plan-1  H4   0.020
 LMW  plan-1  H5   0.020
 LMW  plan-1  H16  0.020
 LMW  plan-2  N1   0.020
 LMW  plan-2  C5   0.020
 LMW  plan-2  C2   0.020
 LMW  plan-2  C3   0.020
 LMW  plan-3  C8   0.020
 LMW  plan-3  N2   0.020
 LMW  plan-3  H14  0.020
 LMW  plan-3  H15  0.020

